TeraGrid International Collaboration with the UK 2007

The TeraGrid 2007 Science Highlights features Peter Coveney from University College London for his efforts to create a “federated grid” with
TeraGrid (TACC, NCSA, PSC) and systems at the UK National Grid Service and the EU DEISA grid.

Coveney’s research is to better understand how clay particles behave at the nanoscale, in particular to control how they “exfoliate” – i.e., scatter from layered
arrangements, like cards stacked one on top of another, into individual nanometer-thick sheets that can be dispersed within a matrix of polymer. Previous simulations
were limited to system sizes in the range of 10,000 atoms – much smaller than the realistic size of clay particles and too small to observe many physical properties
of the material.

Coveney and colleagues did extensive simulations of clay particles in system sizes that range up to 10 million atoms. Employing innovative UK-developed middleware
called the Application Hosting Environment, researchers moved with ease among the three different grids. At large system sizes – up to three orders of magnitude
larger than prior work – the simulations approached the realistic size of clay “platelets.” The results (reported this year in the Journal of Physical Chemistry C)
revealed thermally-induced undulations in the clay sheets not before observed, findings that make it possible to calculate elastic properties (such as the bending
modulus) difficult to obtain experimentally.

Supercomputers were linked by dedicated optical networks, including UKLight. So, while this project did not use TransLight/StarLight, it leveraged the UK’s
transatlantic circuit.